Structural strain, quantum-trapping, and valence charge polarization induced by the shorter and stro

论文发布时间：[2009-10-20] 范文大全编辑：Voive.net

所有作者：孙长庆

作者单位：南洋理工大学

论文摘要：Relativistic density functional theory calculations has been conducted to examine the effect of atomic under-coordination on the lattice strain， electronic structures， and the valence charge of Cub-Octahedral and Marks Decahedral gold clusters。 The calculated results agree exceedingly well with experimental observations： skin-depth bond contraction， chain end stats polarization， potential well depression， core level shift， and the valence charge polarization of gold nanostructures。 Consistency between calculations and experimental observations affirms the prediction of the bond-order-length-strength (BOLS) correlation theory [Sun CQ， Phys Rev B ６９，０４５１０６ (２００４)]， asserting that the under- coordinated surface atoms are indeed associated with local strain， quantum trap depression， charge densification and valence charge polarization。

关键词： Bond energy band gold DFT STM

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